(1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-[5-[4-(3-chloro-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-28-hydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
Grundinformationen
- CAS
34707-92-1- Standard-SMILES
COc1ccc(Cl)c(C)c1C(=O)OC1CC(OC2C(O)CC(O[C@H]3CCC[C@@H]4[C@@H]3C=C[C@H]3CCCC/C=C/[C@@H]5C=C(C(=O)O)[C@H](C)C[C@]56OC(=O)C(=C6O)OC(=O)[C@@]43C)OC2C)OC(C)C1O- InChIKey
WUXHQHDSSKBJFH-QGQJXWSFSA-N- Summenformel
- C50H63ClO16
- Durchschnittliche Molmasse
- 955,5 g/mol
- Monoisotopische Masse
- 954,3804636
Namen und Bezeichner
- Bevorzugter Name
- (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-[5-[4-(3-chloro-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-28-hydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
- IUPAC
- (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-[5-[4-(3-chloro-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-28-hydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
- Englischer Name
- chlorothricin
- Summenformel
- C50H63ClO16
- Molmasse
- 955.48
Namen und Synonyme
[5-[4-(3-chloro-6-methoxy-2-methyl-benzoyl)oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-hydroxy-dimethyl-dioxo-[?]carboxylic acidK-818ACHLOROTHRICIN18H-16a,19-Metheno-16aH-benzo[e]naphtho[2,1-m][1,4]dioxacyclopentadecin-14-carboxylic acid, 4-[[4-O-[3-O-(3-chloro-6-methoxy-2-methylbenzoyl)-2,6-dideoxy-β-D-arabino-hexopyranosyl]-2,6-dideoxy-β-D-arabino-hexopyranosyl]oxy]-1,2,3,4,4a,6a,7,8,9,10,12a,15,16,21,21a,21b-hexadecahydro-22-hydroxy-15,21a-...
Datenbank-Bezeichner
- CAS
34707-92-1- PubChem CID
- 54684144
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 7,5
- Polarare Oberfläche (TPSA)
- 223 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 16
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 67
- Formalladung
- 0
- Komplexität
- 2.000
Physikochemische Eigenschaften
- Schmelzpunkt
- 206 · 206-207°
- Siedepunkt
- 1050.8 · 1050.8±65.0 °C(Predicted)
- Dichte
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- Soluble in ethanol;Soluble in methanol;Soluble in DMSO;Soluble in dimethyl formamide
- Aggregatzustand
- solid
- pka
- 5.01 · pK: 5.01, 7.91(at 25℃)
- Farbe
- white
Chemie und Industrie
Anwendungen
VerwendenThe tetronic acid, chlorothricin, is an unusual macrocyclic antibiotic from a Streptomyces sp., related to kijanimicin, saccharocarcins, tetrocarcins and versipelostatin. Chlorothricin inhibits cholesterol biosynthesis from mevalonate, and inhibits pyruvate carboxylases purified from rat liver, chicken liver and Azotobacter vinelandii.
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